CID 10613439

Syn-1012

Structural Information

Molecular Formula
C12H10N4O3S
SMILES
CN1C=C(N=N1)/C=C/C=C/2\[C@@H]3N(C2=O)C(=CS3)C(=O)O
InChI
InChI=1S/C12H10N4O3S/c1-15-5-7(13-14-15)3-2-4-8-10(17)16-9(12(18)19)6-20-11(8)16/h2-6,11H,1H3,(H,18,19)/b3-2+,8-4-/t11-/m1/s1
InChIKey
WKXXDNCAIXAEGU-YLQBLWJDSA-N
Compound name
(5R,6Z)-6-[(E)-3-(1-methyltriazol-4-yl)prop-2-enylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.04736 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05464 165.0
[M+Na]+ 313.03658 169.8
[M+NH4]+ 308.08118 165.8
[M+K]+ 329.01052 169.4
[M-H]- 289.04008 160.5
[M+Na-2H]- 311.02203 163.1
[M]+ 290.04681 163.1
[M]- 290.04791 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.